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Landscape of coexisting excitonic states in the insulating single-layer cuprates and nickelates

机译：在绝缘单层铜酸盐和镍中共存激发子态的景观

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摘要

We present an ab initio study of the excitonic states of a prototypical high-temperature superconductor La_2CuO_4 and compare them to the isostructural single-layer nickelate La_2NiO_4.A key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La_2CuO_4 are delocalized and can freely move in the CuO_2 plane without disturbing the antiferromagnetic order. In contrast, in La_2NiO_4, we find the low-lying excitonic states to be extremely localized, producing a nearly flat dispersion. The theoretically obtained excitonic dispersion and behavior are in excellent agreement with RIXS observations. To classify the excitons. we project the electron-hole coupling onto each atomic site including the full manifold of atomic orbitals. We find the excitons to be composed of a linear combination of exciton classes, including Mott-Hubbard. d-d, and charge-transfer. The implication of these excitations to the high-T_c pairing mechanism is also discussed.
机译：我们介绍了一种原型高温​​超导体LA_2CUO_4的激发器状态的AB Initio研究，并将它们与IsoStrontucton单层镍La_2NiO_4进行比较。低能量电子结构的关键差异导致非常不同的兴趣行为。 LA_2CUO_4中的激子是划分的，并且可以在CUO_2平面上自由地移动而不会扰乱防冻序列。相比之下，在La_2nio_4，我们发现低洼的兴奋状态是极其本地化的，产生几乎平坦的分散。理论上获得的兴奋性分散和行为与rixs观察结果非常好。分类激子。我们将电子空穴耦合投影到每个原子位点，包括原子轨道的全歧管。我们发现激动人员由激子类的线性组合组成，包括Mott-Hubbard。 D-D，和电荷转移。还讨论了这些激励对高T_C配对机制的含义。

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  • 来源
    《Physical review》 |2020年第15期|155135.1-155135.10|共10页
  • 作者

    Christopher Lane; Jian-Xin Zhu;

  • 作者单位

    Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA and Center for Integrated Nanotechnologies Los Alamos National Laboratory Los Alamos New Mexico 87545 USA;

    Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA and Center for Integrated Nanotechnologies Los Alamos National Laboratory Los Alamos New Mexico 87545 USA;

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